Crystallography Open Database

Information card for entry 4329485

Preview

Coordinates	4329485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 Fe
Calculated formula	C24 H25 Fe
SMILES	[cH]12[cH]3[cH]4[cH]5[c]67[c]1(cc1ccccc1c6)[Fe]168923457[c]2([c]1([c]6([c]8([c]92C)C)C)C)C
Title of publication	Unraveling the Electronic Structures of Low-Valent Naphthalene and Anthracene Iron Complexes: X-ray, Spectroscopic, and Density Functional Theory Studies
Authors of publication	Eva-Maria Schnöckelborg; Marat M. Khusniyarov; Bas de Bruin; František Hartl; Thorsten Langer; Matthias Eul; Stephen Schulz; Rainer Pöttgen; Robert Wolf
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6719 - 6730
a	15.5887 ± 0.001 Å
b	7.9705 ± 0.0005 Å
c	15.1076 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1877.1 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179397 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329485.cif
78542	2013-04-02	cif/ Adding structures of 4329485 via cif-deposit CGI script.	4329485.cif